N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide

C17H15BrN2O4 — CID 113000628

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
SMILESO=C(Cc1cccc(Br)c1)NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15BrN2O4/c18-12-3-1-2-11(6-12)7-16(21)19-9-17(22)20-13-4-5-14-15(8-13)24-10-23-14/h1-6,8H,7,9-10H2,(H,19,21)(H,20,22)
InChIKeyMYNOVMIXSRAEMM-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.48
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide (PubChem CID 113000628) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
PubChem CID113000628
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide
SMILESO=C(Cc1cccc(Br)c1)NCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15BrN2O4/c18-12-3-1-2-11(6-12)7-16(21)19-9-17(22)20-13-4-5-14-15(8-13)24-10-23-14/h1-6,8H,7,9-10H2,(H,19,21)(H,20,22)
InChIKeyMYNOVMIXSRAEMM-UHFFFAOYSA-N
XLogP2.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110606294
2-(3-bromophenyl)-N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 112998184
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
2-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)acetamide
CID 40805167
2-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 110370533
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]furan-2-carboxamide
CID 6461351
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 84505135
N-(1,3-benzodioxol-5-yl)-2-(2-bromophenyl)acetamide
CID 113098813
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
2-(3-bromophenyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 113002377

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide (CID 113000628) is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide is O=C(Cc1cccc(Br)c1)NCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide?
The InChIKey is MYNOVMIXSRAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-12-3-1-2-11(6-12)7-16(21)19-9-17(22)20-13-4-5-14-15(8-13)24-10-23-14/h1-6,8H,7,9-10H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide?
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide has a molecular weight of 391.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-(3-bromophenyl)acetamide is sourced from PubChem (CID 113000628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).